NP-MRD: Showing NP-Card for Aeruginosin NOL5 (NP0012121)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2021-01-05 21:36:01 UTC

Updated at

2021-07-15 17:10:53 UTC

NP-MRD ID

NP0012121

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Aeruginosin NOL5

Provided By

NPAtlas

Description

Aeruginosin NOL5 is found in Nodularia spumigena AV1. It was first documented in 2012 (PMID: 34383397). Based on a literature review very few articles have been published on (2S,3aS,7aS)-N-(5-carbamimidamido-1-hydroxypentan-2-yl)-6-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-1-[(2S)-2-[(1-hydroxyhexylidene)amino]-3-(4-hydroxyphenyl)propanoyl]-octahydro-1H-indole-2-carboximidic acid (PMID: 24040002) (PMID: 34383398) (PMID: 34383396) (PMID: 34384147).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012121583D          

107110  0  0  0  0            999 V2000
    3.6348   -6.4637    8.9946 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5658   -6.1069    7.9767 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9510   -4.8307    7.2530 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9094   -4.4426    6.2260 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2887   -3.1791    5.5093 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3151   -2.7399    4.4996 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3587   -3.4736    4.1897 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4450   -1.5001    3.8803 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5674   -0.9126    2.8710 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1239    0.2981    3.3260 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9594    0.0825    4.5382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4612    0.4074    5.7669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2146    0.1816    6.9267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4650   -0.3702    6.8468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2665   -0.6237    7.9531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9727   -0.7000    5.6060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2049   -0.4656    4.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3848   -0.8449    1.6630 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2356   -1.8619    1.5004 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4904    0.0701    0.6063 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    1.2826    0.3459 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5904    1.1622   -0.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1637    0.0490   -0.1648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3187    2.2837   -0.6267 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6865    2.2560   -1.1093 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5631    2.3908   -2.6383 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8015    1.3291   -3.0971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3211    3.5181   -0.5921 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7315    3.7676   -0.9449 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6764    2.7483   -0.4332 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3912    1.4541   -0.9585 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0071    0.4121   -0.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9756    0.6352    0.5247 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7666   -0.9104   -0.9996 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6393    2.1293   -0.5891 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9595    1.3986   -0.5487 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8137    1.6849   -1.7471 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9952    0.5280   -2.6633 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7606   -0.2728   -2.9556 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0859    0.0603   -4.0698 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0283   -0.7537   -5.1287 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7671   -0.1112   -6.1656 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9637    0.8946   -6.6558 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0960    2.2158   -5.9331 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1954    3.1002   -6.5754 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5471    0.4468   -6.5201 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2156    1.3266   -5.7483 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6931   -0.8782   -5.8087 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3010   -0.9447   -4.8333 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8245   -0.3608   -1.7685 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4939   -0.0356   -0.4958 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1652   -7.4109    8.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3960   -5.6836    9.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1906   -6.7055    9.9859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4511   -6.9540    7.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6346   -5.9531    8.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0823   -4.0585    8.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9263   -4.9997    6.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9274   -4.3889    6.7383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8284   -5.3240    5.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3028   -3.3759    5.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4874   -2.3988    6.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2457   -0.9010    4.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1842   -1.7479    2.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6326    1.1014    3.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7899    0.6977    2.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5197    0.8561    5.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7993    0.4493    7.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2417   -1.4952    8.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9498   -1.1329    5.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6647   -0.7492    3.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7928    1.8749    1.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8312    3.2036   -0.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1409    1.3178   -0.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5590    2.3633   -3.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0270    3.3256   -2.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2678    0.7873   -3.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6505    4.3582   -0.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1898    3.4724    0.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9995    4.7693   -0.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8152    3.9219   -2.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7220    2.7581    0.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7312    3.0361   -0.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8504    0.1606    1.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7834    1.2569    0.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9136   -1.1658   -1.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5144   -1.6217   -0.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2411    2.2272   -1.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8302    3.1454   -0.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4660    1.7046    0.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8037    2.0305   -1.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3771    2.5947   -2.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7846   -0.1330   -2.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4529    0.8973   -3.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1332   -1.3091   -3.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5557   -1.7228   -5.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2808    1.1020   -7.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0958    2.6602   -5.9816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7527    2.1724   -4.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5897    3.9818   -6.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1066    0.3358   -7.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1887    1.1721   -5.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6446   -1.7302   -6.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1095   -1.3101   -5.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9409    0.2810   -1.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4010   -1.4099   -1.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2938   -0.7325   -0.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
  9 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  3  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 21 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 43 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 39 50  1  0  0  0  0
 50 51  1  0  0  0  0
 17 11  1  0  0  0  0
 51 20  1  0  0  0  0
 51 36  1  0  0  0  0
 48 41  1  0  0  0  0
  1 52  1  0  0  0  0
  1 53  1  0  0  0  0
  1 54  1  0  0  0  0
  2 55  1  0  0  0  0
  2 56  1  0  0  0  0
  3 57  1  0  0  0  0
  3 58  1  0  0  0  0
  4 59  1  0  0  0  0
  4 60  1  0  0  0  0
  5 61  1  0  0  0  0
  5 62  1  0  0  0  0
  8 63  1  0  0  0  0
  9 64  1  6  0  0  0
 10 65  1  0  0  0  0
 10 66  1  0  0  0  0
 12 67  1  0  0  0  0
 13 68  1  0  0  0  0
 15 69  1  0  0  0  0
 16 70  1  0  0  0  0
 17 71  1  0  0  0  0
 21 72  1  1  0  0  0
 24 73  1  0  0  0  0
 25 74  1  6  0  0  0
 26 75  1  0  0  0  0
 26 76  1  0  0  0  0
 27 77  1  0  0  0  0
 28 78  1  0  0  0  0
 28 79  1  0  0  0  0
 29 80  1  0  0  0  0
 29 81  1  0  0  0  0
 30 82  1  0  0  0  0
 30 83  1  0  0  0  0
 33 84  1  0  0  0  0
 33 85  1  0  0  0  0
 34 86  1  0  0  0  0
 34 87  1  0  0  0  0
 35 88  1  0  0  0  0
 35 89  1  0  0  0  0
 36 90  1  1  0  0  0
 37 91  1  0  0  0  0
 37 92  1  0  0  0  0
 38 93  1  0  0  0  0
 38 94  1  0  0  0  0
 39 95  1  6  0  0  0
 41 96  1  1  0  0  0
 43 97  1  6  0  0  0
 44 98  1  0  0  0  0
 44 99  1  0  0  0  0
 45100  1  0  0  0  0
 46101  1  6  0  0  0
 47102  1  0  0  0  0
 48103  1  6  0  0  0
 49104  1  0  0  0  0
 50105  1  0  0  0  0
 50106  1  0  0  0  0
 51107  1  1  0  0  0
M  END

     RDKit          3D

107110  0  0  0  0  0  0  0  0999 V2000
    3.6348   -6.4637    8.9946 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5658   -6.1069    7.9767 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9510   -4.8307    7.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9094   -4.4426    6.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2887   -3.1791    5.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3151   -2.7399    4.4996 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3587   -3.4736    4.1897 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4450   -1.5001    3.8803 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5674   -0.9126    2.8710 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1239    0.2981    3.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9594    0.0825    4.5382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4612    0.4074    5.7669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2146    0.1816    6.9267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4650   -0.3702    6.8468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2665   -0.6237    7.9531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9727   -0.7000    5.6060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2049   -0.4656    4.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3848   -0.8449    1.6630 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2356   -1.8619    1.5004 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4904    0.0701    0.6063 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    1.2826    0.3459 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5904    1.1622   -0.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1637    0.0490   -0.1648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3187    2.2837   -0.6267 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6865    2.2560   -1.1093 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5631    2.3908   -2.6383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8015    1.3291   -3.0971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3211    3.5181   -0.5921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7315    3.7676   -0.9449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6764    2.7483   -0.4332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3912    1.4541   -0.9585 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0071    0.4121   -0.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9756    0.6352    0.5247 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7666   -0.9104   -0.9996 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6393    2.1293   -0.5891 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9595    1.3986   -0.5487 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8137    1.6849   -1.7471 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9952    0.5280   -2.6633 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7606   -0.2728   -2.9556 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0859    0.0603   -4.0698 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0283   -0.7537   -5.1287 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7671   -0.1112   -6.1656 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9637    0.8946   -6.6558 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0960    2.2158   -5.9331 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1954    3.1002   -6.5754 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5471    0.4468   -6.5201 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2156    1.3266   -5.7483 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6931   -0.8782   -5.8087 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3010   -0.9447   -4.8333 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8245   -0.3608   -1.7685 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4939   -0.0356   -0.4958 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1652   -7.4109    8.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3960   -5.6836    9.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1906   -6.7055    9.9859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4511   -6.9540    7.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6346   -5.9531    8.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0823   -4.0585    8.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9263   -4.9997    6.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9274   -4.3889    6.7383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8284   -5.3240    5.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3028   -3.3759    5.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4874   -2.3988    6.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2457   -0.9010    4.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1842   -1.7479    2.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6326    1.1014    3.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7899    0.6977    2.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5197    0.8561    5.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7993    0.4493    7.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2417   -1.4952    8.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9498   -1.1329    5.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6647   -0.7492    3.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7928    1.8749    1.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8312    3.2036   -0.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1409    1.3178   -0.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5590    2.3633   -3.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0270    3.3256   -2.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2678    0.7873   -3.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6505    4.3582   -0.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1898    3.4724    0.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9995    4.7693   -0.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8152    3.9219   -2.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7220    2.7581    0.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7312    3.0361   -0.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8504    0.1606    1.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7834    1.2569    0.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9136   -1.1658   -1.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5144   -1.6217   -0.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2411    2.2272   -1.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8302    3.1454   -0.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4660    1.7046    0.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8037    2.0305   -1.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3771    2.5947   -2.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7846   -0.1330   -2.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4529    0.8973   -3.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1332   -1.3091   -3.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5557   -1.7228   -5.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2808    1.1020   -7.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0958    2.6602   -5.9816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7527    2.1724   -4.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5897    3.9818   -6.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1066    0.3358   -7.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1887    1.1721   -5.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6446   -1.7302   -6.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1095   -1.3101   -5.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9409    0.2810   -1.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4010   -1.4099   -1.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2938   -0.7325   -0.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
  9 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  3
 32 33  1  0
 32 34  1  0
 21 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 43 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 39 50  1  0
 50 51  1  0
 17 11  1  0
 51 20  1  0
 51 36  1  0
 48 41  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
  2 55  1  0
  2 56  1  0
  3 57  1  0
  3 58  1  0
  4 59  1  0
  4 60  1  0
  5 61  1  0
  5 62  1  0
  8 63  1  0
  9 64  1  6
 10 65  1  0
 10 66  1  0
 12 67  1  0
 13 68  1  0
 15 69  1  0
 16 70  1  0
 17 71  1  0
 21 72  1  1
 24 73  1  0
 25 74  1  6
 26 75  1  0
 26 76  1  0
 27 77  1  0
 28 78  1  0
 28 79  1  0
 29 80  1  0
 29 81  1  0
 30 82  1  0
 30 83  1  0
 33 84  1  0
 33 85  1  0
 34 86  1  0
 34 87  1  0
 35 88  1  0
 35 89  1  0
 36 90  1  1
 37 91  1  0
 37 92  1  0
 38 93  1  0
 38 94  1  0
 39 95  1  6
 41 96  1  1
 43 97  1  6
 44 98  1  0
 44 99  1  0
 45100  1  0
 46101  1  6
 47102  1  0
 48103  1  6
 49104  1  0
 50105  1  0
 50106  1  0
 51107  1  1
M  END


  Mrv1652307012121583D          

107110  0  0  0  0            999 V2000
    3.6348   -6.4637    8.9946 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5658   -6.1069    7.9767 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9510   -4.8307    7.2530 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9094   -4.4426    6.2260 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2887   -3.1791    5.5093 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3151   -2.7399    4.4996 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3587   -3.4736    4.1897 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4450   -1.5001    3.8803 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5674   -0.9126    2.8710 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1239    0.2981    3.3260 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9594    0.0825    4.5382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4612    0.4074    5.7669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2146    0.1816    6.9267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4650   -0.3702    6.8468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2665   -0.6237    7.9531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9727   -0.7000    5.6060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2049   -0.4656    4.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3848   -0.8449    1.6630 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2356   -1.8619    1.5004 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4904    0.0701    0.6063 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    1.2826    0.3459 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5904    1.1622   -0.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1637    0.0490   -0.1648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3187    2.2837   -0.6267 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6865    2.2560   -1.1093 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5631    2.3908   -2.6383 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8015    1.3291   -3.0971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3211    3.5181   -0.5921 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7315    3.7676   -0.9449 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6764    2.7483   -0.4332 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3912    1.4541   -0.9585 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0071    0.4121   -0.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9756    0.6352    0.5247 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7666   -0.9104   -0.9996 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6393    2.1293   -0.5891 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9595    1.3986   -0.5487 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8137    1.6849   -1.7471 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9952    0.5280   -2.6633 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7606   -0.2728   -2.9556 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0859    0.0603   -4.0698 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0283   -0.7537   -5.1287 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7671   -0.1112   -6.1656 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9637    0.8946   -6.6558 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0960    2.2158   -5.9331 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1954    3.1002   -6.5754 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5471    0.4468   -6.5201 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2156    1.3266   -5.7483 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6931   -0.8782   -5.8087 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3010   -0.9447   -4.8333 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8245   -0.3608   -1.7685 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4939   -0.0356   -0.4958 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1652   -7.4109    8.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3960   -5.6836    9.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1906   -6.7055    9.9859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4511   -6.9540    7.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6346   -5.9531    8.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0823   -4.0585    8.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9263   -4.9997    6.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9274   -4.3889    6.7383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8284   -5.3240    5.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3028   -3.3759    5.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4874   -2.3988    6.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2457   -0.9010    4.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1842   -1.7479    2.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6326    1.1014    3.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7899    0.6977    2.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5197    0.8561    5.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7993    0.4493    7.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2417   -1.4952    8.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9498   -1.1329    5.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6647   -0.7492    3.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7928    1.8749    1.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8312    3.2036   -0.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1409    1.3178   -0.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5590    2.3633   -3.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0270    3.3256   -2.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2678    0.7873   -3.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6505    4.3582   -0.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1898    3.4724    0.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9995    4.7693   -0.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8152    3.9219   -2.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7220    2.7581    0.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7312    3.0361   -0.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8504    0.1606    1.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7834    1.2569    0.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9136   -1.1658   -1.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5144   -1.6217   -0.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2411    2.2272   -1.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8302    3.1454   -0.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4660    1.7046    0.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8037    2.0305   -1.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3771    2.5947   -2.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7846   -0.1330   -2.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4529    0.8973   -3.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1332   -1.3091   -3.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5557   -1.7228   -5.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2808    1.1020   -7.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0958    2.6602   -5.9816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7527    2.1724   -4.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5897    3.9818   -6.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1066    0.3358   -7.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1887    1.1721   -5.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6446   -1.7302   -6.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1095   -1.3101   -5.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9409    0.2810   -1.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4010   -1.4099   -1.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2938   -0.7325   -0.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
  9 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  3  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 21 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 43 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 39 50  1  0  0  0  0
 50 51  1  0  0  0  0
 17 11  1  0  0  0  0
 51 20  1  0  0  0  0
 51 36  1  0  0  0  0
 48 41  1  0  0  0  0
  1 52  1  0  0  0  0
  1 53  1  0  0  0  0
  1 54  1  0  0  0  0
  2 55  1  0  0  0  0
  2 56  1  0  0  0  0
  3 57  1  0  0  0  0
  3 58  1  0  0  0  0
  4 59  1  0  0  0  0
  4 60  1  0  0  0  0
  5 61  1  0  0  0  0
  5 62  1  0  0  0  0
  8 63  1  0  0  0  0
  9 64  1  6  0  0  0
 10 65  1  0  0  0  0
 10 66  1  0  0  0  0
 12 67  1  0  0  0  0
 13 68  1  0  0  0  0
 15 69  1  0  0  0  0
 16 70  1  0  0  0  0
 17 71  1  0  0  0  0
 21 72  1  1  0  0  0
 24 73  1  0  0  0  0
 25 74  1  6  0  0  0
 26 75  1  0  0  0  0
 26 76  1  0  0  0  0
 27 77  1  0  0  0  0
 28 78  1  0  0  0  0
 28 79  1  0  0  0  0
 29 80  1  0  0  0  0
 29 81  1  0  0  0  0
 30 82  1  0  0  0  0
 30 83  1  0  0  0  0
 33 84  1  0  0  0  0
 33 85  1  0  0  0  0
 34 86  1  0  0  0  0
 34 87  1  0  0  0  0
 35 88  1  0  0  0  0
 35 89  1  0  0  0  0
 36 90  1  1  0  0  0
 37 91  1  0  0  0  0
 37 92  1  0  0  0  0
 38 93  1  0  0  0  0
 38 94  1  0  0  0  0
 39 95  1  6  0  0  0
 41 96  1  1  0  0  0
 43 97  1  6  0  0  0
 44 98  1  0  0  0  0
 44 99  1  0  0  0  0
 45100  1  0  0  0  0
 46101  1  6  0  0  0
 47102  1  0  0  0  0
 48103  1  6  0  0  0
 49104  1  0  0  0  0
 50105  1  0  0  0  0
 50106  1  0  0  0  0
 51107  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0012121

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C(=O)N1[C@]([H])(C(=O)N([H])[C@]([H])(C([H])([H])O[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C([H])([H])[C@]2([H])C([H])([H])C([H])([H])[C@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]3([H])O[H])C([H])([H])[C@]12[H]

> <INCHI_IDENTIFIER>
InChI=1S/C35H56N6O10/c1-2-3-4-7-29(45)40-25(15-20-8-11-23(44)12-9-20)33(49)41-26-17-24(50-34-31(47)30(46)28(19-43)51-34)13-10-21(26)16-27(41)32(48)39-22(18-42)6-5-14-38-35(36)37/h8-9,11-12,21-22,24-28,30-31,34,42-44,46-47H,2-7,10,13-19H2,1H3,(H,39,48)(H,40,45)(H4,36,37,38)/t21-,22-,24-,25-,26-,27-,28+,30-,31-,34+/m0/s1

> <INCHI_KEY>
NCDCOQKFTYCKNK-STPCJELOSA-N

> <FORMULA>
C35H56N6O10

> <MOLECULAR_WEIGHT>
720.865

> <EXACT_MASS>
720.405792027

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
107

> <JCHEM_AVERAGE_POLARIZABILITY>
77.33725711082504

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3aS,6S,7aS)-N-[(2S)-5-[(diaminomethylidene)amino]-1-hydroxypentan-2-yl]-6-{[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-1-[(2S)-2-hexanamido-3-(4-hydroxyphenyl)propanoyl]-octahydro-1H-indole-2-carboxamide

> <ALOGPS_LOGP>
0.09

> <JCHEM_LOGP>
-1.2527755127971727

> <ALOGPS_LOGS>
-3.58

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.158614383384787

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.495419361890143

> <JCHEM_PKA_STRONGEST_BASIC>
11.22071683870048

> <JCHEM_POLAR_SURFACE_AREA>
262.52

> <JCHEM_REFRACTIVITY>
184.81029999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.91e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3aS,6S,7aS)-N-[(2S)-5-[(diaminomethylidene)amino]-1-hydroxypentan-2-yl]-6-{[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-1-[(2S)-2-hexanamido-3-(4-hydroxyphenyl)propanoyl]-octahydroindole-2-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

107110  0  0  0  0  0  0  0  0999 V2000
    3.6348   -6.4637    8.9946 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5658   -6.1069    7.9767 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9510   -4.8307    7.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9094   -4.4426    6.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2887   -3.1791    5.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3151   -2.7399    4.4996 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3587   -3.4736    4.1897 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4450   -1.5001    3.8803 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5674   -0.9126    2.8710 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1239    0.2981    3.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9594    0.0825    4.5382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4612    0.4074    5.7669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2146    0.1816    6.9267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4650   -0.3702    6.8468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2665   -0.6237    7.9531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9727   -0.7000    5.6060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2049   -0.4656    4.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3848   -0.8449    1.6630 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2356   -1.8619    1.5004 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4904    0.0701    0.6063 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    1.2826    0.3459 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5904    1.1622   -0.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1637    0.0490   -0.1648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3187    2.2837   -0.6267 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6865    2.2560   -1.1093 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5631    2.3908   -2.6383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8015    1.3291   -3.0971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3211    3.5181   -0.5921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7315    3.7676   -0.9449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6764    2.7483   -0.4332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3912    1.4541   -0.9585 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0071    0.4121   -0.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9756    0.6352    0.5247 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7666   -0.9104   -0.9996 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6393    2.1293   -0.5891 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9595    1.3986   -0.5487 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8137    1.6849   -1.7471 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9952    0.5280   -2.6633 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7606   -0.2728   -2.9556 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0859    0.0603   -4.0698 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0283   -0.7537   -5.1287 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7671   -0.1112   -6.1656 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9637    0.8946   -6.6558 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0960    2.2158   -5.9331 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1954    3.1002   -6.5754 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5471    0.4468   -6.5201 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2156    1.3266   -5.7483 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6931   -0.8782   -5.8087 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3010   -0.9447   -4.8333 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8245   -0.3608   -1.7685 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4939   -0.0356   -0.4958 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1652   -7.4109    8.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3960   -5.6836    9.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1906   -6.7055    9.9859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4511   -6.9540    7.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6346   -5.9531    8.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0823   -4.0585    8.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9263   -4.9997    6.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9274   -4.3889    6.7383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8284   -5.3240    5.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3028   -3.3759    5.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4874   -2.3988    6.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2457   -0.9010    4.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1842   -1.7479    2.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6326    1.1014    3.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7899    0.6977    2.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5197    0.8561    5.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7993    0.4493    7.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2417   -1.4952    8.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9498   -1.1329    5.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6647   -0.7492    3.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7928    1.8749    1.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8312    3.2036   -0.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1409    1.3178   -0.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5590    2.3633   -3.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0270    3.3256   -2.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2678    0.7873   -3.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6505    4.3582   -0.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1898    3.4724    0.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9995    4.7693   -0.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8152    3.9219   -2.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7220    2.7581    0.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7312    3.0361   -0.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8504    0.1606    1.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7834    1.2569    0.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9136   -1.1658   -1.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5144   -1.6217   -0.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2411    2.2272   -1.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8302    3.1454   -0.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4660    1.7046    0.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8037    2.0305   -1.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3771    2.5947   -2.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7846   -0.1330   -2.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4529    0.8973   -3.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1332   -1.3091   -3.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5557   -1.7228   -5.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2808    1.1020   -7.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0958    2.6602   -5.9816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7527    2.1724   -4.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5897    3.9818   -6.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1066    0.3358   -7.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1887    1.1721   -5.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6446   -1.7302   -6.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1095   -1.3101   -5.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9409    0.2810   -1.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4010   -1.4099   -1.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2938   -0.7325   -0.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
  9 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  3
 32 33  1  0
 32 34  1  0
 21 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 43 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 39 50  1  0
 50 51  1  0
 17 11  1  0
 51 20  1  0
 51 36  1  0
 48 41  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
  2 55  1  0
  2 56  1  0
  3 57  1  0
  3 58  1  0
  4 59  1  0
  4 60  1  0
  5 61  1  0
  5 62  1  0
  8 63  1  0
  9 64  1  6
 10 65  1  0
 10 66  1  0
 12 67  1  0
 13 68  1  0
 15 69  1  0
 16 70  1  0
 17 71  1  0
 21 72  1  1
 24 73  1  0
 25 74  1  6
 26 75  1  0
 26 76  1  0
 27 77  1  0
 28 78  1  0
 28 79  1  0
 29 80  1  0
 29 81  1  0
 30 82  1  0
 30 83  1  0
 33 84  1  0
 33 85  1  0
 34 86  1  0
 34 87  1  0
 35 88  1  0
 35 89  1  0
 36 90  1  1
 37 91  1  0
 37 92  1  0
 38 93  1  0
 38 94  1  0
 39 95  1  6
 41 96  1  1
 43 97  1  6
 44 98  1  0
 44 99  1  0
 45100  1  0
 46101  1  6
 47102  1  0
 48103  1  6
 49104  1  0
 50105  1  0
 50106  1  0
 51107  1  1
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0       3.635  -6.464   8.995  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.566  -6.107   7.977  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.951  -4.831   7.253  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.909  -4.443   6.226  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.289  -3.179   5.509  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.315  -2.740   4.500  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.359  -3.474   4.190  0.00  0.00           O+0
HETATM    8  N   UNK     0       1.445  -1.500   3.880  0.00  0.00           N+0
HETATM    9  C   UNK     0       0.567  -0.913   2.871  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.124   0.298   3.326  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.959   0.083   4.538  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.461   0.407   5.767  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.215   0.182   6.927  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.465  -0.370   6.847  0.00  0.00           C+0
HETATM   15  O   UNK     0      -3.267  -0.624   7.953  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.973  -0.700   5.606  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.205  -0.466   4.462  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.385  -0.845   1.663  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.236  -1.862   1.500  0.00  0.00           O+0
HETATM   20  N   UNK     0       1.490   0.070   0.606  0.00  0.00           N+0
HETATM   21  C   UNK     0       0.785   1.283   0.346  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.590   1.162  -0.151  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.164   0.049  -0.165  0.00  0.00           O+0
HETATM   24  N   UNK     0      -1.319   2.284  -0.627  0.00  0.00           N+0
HETATM   25  C   UNK     0      -2.687   2.256  -1.109  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.563   2.391  -2.638  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.802   1.329  -3.097  0.00  0.00           O+0
HETATM   28  C   UNK     0      -3.321   3.518  -0.592  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.731   3.768  -0.945  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.676   2.748  -0.433  0.00  0.00           C+0
HETATM   31  N   UNK     0      -5.391   1.454  -0.959  0.00  0.00           N+0
HETATM   32  C   UNK     0      -6.007   0.412  -0.511  0.00  0.00           C+0
HETATM   33  N   UNK     0      -6.976   0.635   0.525  0.00  0.00           N+0
HETATM   34  N   UNK     0      -5.767  -0.910  -1.000  0.00  0.00           N+0
HETATM   35  C   UNK     0       1.639   2.129  -0.589  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.959   1.399  -0.549  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.814   1.685  -1.747  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.995   0.528  -2.663  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.761  -0.273  -2.956  0.00  0.00           C+0
HETATM   40  O   UNK     0       2.086   0.060  -4.070  0.00  0.00           O+0
HETATM   41  C   UNK     0       2.028  -0.754  -5.129  0.00  0.00           C+0
HETATM   42  O   UNK     0       2.767  -0.111  -6.166  0.00  0.00           O+0
HETATM   43  C   UNK     0       1.964   0.895  -6.656  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.096   2.216  -5.933  0.00  0.00           C+0
HETATM   45  O   UNK     0       1.195   3.100  -6.575  0.00  0.00           O+0
HETATM   46  C   UNK     0       0.547   0.447  -6.520  0.00  0.00           C+0
HETATM   47  O   UNK     0      -0.216   1.327  -5.748  0.00  0.00           O+0
HETATM   48  C   UNK     0       0.693  -0.878  -5.809  0.00  0.00           C+0
HETATM   49  O   UNK     0      -0.301  -0.945  -4.833  0.00  0.00           O+0
HETATM   50  C   UNK     0       1.825  -0.361  -1.769  0.00  0.00           C+0
HETATM   51  C   UNK     0       2.494  -0.036  -0.496  0.00  0.00           C+0
HETATM   52  H   UNK     0       4.165  -7.411   8.685  0.00  0.00           H+0
HETATM   53  H   UNK     0       4.396  -5.684   9.098  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.191  -6.705   9.986  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.451  -6.954   7.282  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.635  -5.953   8.544  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.082  -4.059   8.042  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.926  -5.000   6.750  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.927  -4.389   6.738  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.828  -5.324   5.536  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.303  -3.376   5.074  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.487  -2.399   6.282  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.246  -0.901   4.143  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.184  -1.748   2.686  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.633   1.101   3.517  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.790   0.698   2.544  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.520   0.856   5.941  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.799   0.449   7.874  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.242  -1.495   8.449  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.950  -1.133   5.511  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.665  -0.749   3.503  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.793   1.875   1.311  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.831   3.204  -0.632  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.141   1.318  -0.830  0.00  0.00           H+0
HETATM   75  H   UNK     0      -3.559   2.363  -3.123  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.027   3.326  -2.817  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.268   0.787  -3.753  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.651   4.358  -0.907  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.190   3.472   0.529  0.00  0.00           H+0
HETATM   80  H   UNK     0      -5.000   4.769  -0.516  0.00  0.00           H+0
HETATM   81  H   UNK     0      -4.815   3.922  -2.050  0.00  0.00           H+0
HETATM   82  H   UNK     0      -5.722   2.758   0.689  0.00  0.00           H+0
HETATM   83  H   UNK     0      -6.731   3.036  -0.728  0.00  0.00           H+0
HETATM   84  H   UNK     0      -6.850   0.161   1.433  0.00  0.00           H+0
HETATM   85  H   UNK     0      -7.783   1.257   0.365  0.00  0.00           H+0
HETATM   86  H   UNK     0      -4.914  -1.166  -1.517  0.00  0.00           H+0
HETATM   87  H   UNK     0      -6.514  -1.622  -0.803  0.00  0.00           H+0
HETATM   88  H   UNK     0       1.241   2.227  -1.595  0.00  0.00           H+0
HETATM   89  H   UNK     0       1.830   3.145  -0.180  0.00  0.00           H+0
HETATM   90  H   UNK     0       3.466   1.705   0.383  0.00  0.00           H+0
HETATM   91  H   UNK     0       4.804   2.030  -1.378  0.00  0.00           H+0
HETATM   92  H   UNK     0       3.377   2.595  -2.244  0.00  0.00           H+0
HETATM   93  H   UNK     0       4.785  -0.133  -2.205  0.00  0.00           H+0
HETATM   94  H   UNK     0       4.453   0.897  -3.600  0.00  0.00           H+0
HETATM   95  H   UNK     0       3.133  -1.309  -3.115  0.00  0.00           H+0
HETATM   96  H   UNK     0       2.556  -1.723  -5.038  0.00  0.00           H+0
HETATM   97  H   UNK     0       2.281   1.102  -7.714  0.00  0.00           H+0
HETATM   98  H   UNK     0       3.096   2.660  -5.982  0.00  0.00           H+0
HETATM   99  H   UNK     0       1.753   2.172  -4.885  0.00  0.00           H+0
HETATM  100  H   UNK     0       1.590   3.982  -6.713  0.00  0.00           H+0
HETATM  101  H   UNK     0       0.107   0.336  -7.532  0.00  0.00           H+0
HETATM  102  H   UNK     0      -1.189   1.172  -5.864  0.00  0.00           H+0
HETATM  103  H   UNK     0       0.645  -1.730  -6.512  0.00  0.00           H+0
HETATM  104  H   UNK     0      -1.109  -1.310  -5.267  0.00  0.00           H+0
HETATM  105  H   UNK     0       0.941   0.281  -1.914  0.00  0.00           H+0
HETATM  106  H   UNK     0       1.401  -1.410  -1.680  0.00  0.00           H+0
HETATM  107  H   UNK     0       3.294  -0.733  -0.205  0.00  0.00           H+0
CONECT    1    2   52   53   54                                             
CONECT    2    1    3   55   56                                             
CONECT    3    2    4   57   58                                             
CONECT    4    3    5   59   60                                             
CONECT    5    4    6   61   62                                             
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   63                                                  
CONECT    9    8   10   18   64                                             
CONECT   10    9   11   65   66                                             
CONECT   11   10   12   17                                                  
CONECT   12   11   13   67                                                  
CONECT   13   12   14   68                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14   69                                                       
CONECT   16   14   17   70                                                  
CONECT   17   16   11   71                                                  
CONECT   18    9   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   51                                                  
CONECT   21   20   22   35   72                                             
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   73                                                  
CONECT   25   24   26   28   74                                             
CONECT   26   25   27   75   76                                             
CONECT   27   26   77                                                       
CONECT   28   25   29   78   79                                             
CONECT   29   28   30   80   81                                             
CONECT   30   29   31   82   83                                             
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32   84   85                                                  
CONECT   34   32   86   87                                                  
CONECT   35   21   36   88   89                                             
CONECT   36   35   37   51   90                                             
CONECT   37   36   38   91   92                                             
CONECT   38   37   39   93   94                                             
CONECT   39   38   40   50   95                                             
CONECT   40   39   41                                                       
CONECT   41   40   42   48   96                                             
CONECT   42   41   43                                                       
CONECT   43   42   44   46   97                                             
CONECT   44   43   45   98   99                                             
CONECT   45   44  100                                                       
CONECT   46   43   47   48  101                                             
CONECT   47   46  102                                                       
CONECT   48   46   49   41  103                                             
CONECT   49   48  104                                                       
CONECT   50   39   51  105  106                                             
CONECT   51   50   20   36  107                                             
CONECT   52    1                                                            
CONECT   53    1                                                            
CONECT   54    1                                                            
CONECT   55    2                                                            
CONECT   56    2                                                            
CONECT   57    3                                                            
CONECT   58    3                                                            
CONECT   59    4                                                            
CONECT   60    4                                                            
CONECT   61    5                                                            
CONECT   62    5                                                            
CONECT   63    8                                                            
CONECT   64    9                                                            
CONECT   65   10                                                            
CONECT   66   10                                                            
CONECT   67   12                                                            
CONECT   68   13                                                            
CONECT   69   15                                                            
CONECT   70   16                                                            
CONECT   71   17                                                            
CONECT   72   21                                                            
CONECT   73   24                                                            
CONECT   74   25                                                            
CONECT   75   26                                                            
CONECT   76   26                                                            
CONECT   77   27                                                            
CONECT   78   28                                                            
CONECT   79   28                                                            
CONECT   80   29                                                            
CONECT   81   29                                                            
CONECT   82   30                                                            
CONECT   83   30                                                            
CONECT   84   33                                                            
CONECT   85   33                                                            
CONECT   86   34                                                            
CONECT   87   34                                                            
CONECT   88   35                                                            
CONECT   89   35                                                            
CONECT   90   36                                                            
CONECT   91   37                                                            
CONECT   92   37                                                            
CONECT   93   38                                                            
CONECT   94   38                                                            
CONECT   95   39                                                            
CONECT   96   41                                                            
CONECT   97   43                                                            
CONECT   98   44                                                            
CONECT   99   44                                                            
CONECT  100   45                                                            
CONECT  101   46                                                            
CONECT  102   47                                                            
CONECT  103   48                                                            
CONECT  104   49                                                            
CONECT  105   50                                                            
CONECT  106   50                                                            
CONECT  107   51                                                            
MASTER        0    0    0    0    0    0    0    0  107    0  220    0
END

RDKit          3D

107110  0  0  0  0  0  0  0  0999 V2000
    3.6348   -6.4637    8.9946 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5658   -6.1069    7.9767 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9510   -4.8307    7.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9094   -4.4426    6.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2887   -3.1791    5.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3151   -2.7399    4.4996 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3587   -3.4736    4.1897 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4450   -1.5001    3.8803 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5674   -0.9126    2.8710 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1239    0.2981    3.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9594    0.0825    4.5382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4612    0.4074    5.7669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2146    0.1816    6.9267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4650   -0.3702    6.8468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2665   -0.6237    7.9531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9727   -0.7000    5.6060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2049   -0.4656    4.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3848   -0.8449    1.6630 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2356   -1.8619    1.5004 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4904    0.0701    0.6063 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    1.2826    0.3459 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5904    1.1622   -0.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1637    0.0490   -0.1648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3187    2.2837   -0.6267 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6865    2.2560   -1.1093 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5631    2.3908   -2.6383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8015    1.3291   -3.0971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3211    3.5181   -0.5921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7315    3.7676   -0.9449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6764    2.7483   -0.4332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3912    1.4541   -0.9585 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0071    0.4121   -0.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9756    0.6352    0.5247 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7666   -0.9104   -0.9996 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6393    2.1293   -0.5891 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9595    1.3986   -0.5487 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8137    1.6849   -1.7471 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9952    0.5280   -2.6633 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7606   -0.2728   -2.9556 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0859    0.0603   -4.0698 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0283   -0.7537   -5.1287 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7671   -0.1112   -6.1656 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9637    0.8946   -6.6558 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0960    2.2158   -5.9331 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1954    3.1002   -6.5754 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5471    0.4468   -6.5201 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2156    1.3266   -5.7483 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6931   -0.8782   -5.8087 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3010   -0.9447   -4.8333 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8245   -0.3608   -1.7685 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4939   -0.0356   -0.4958 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1652   -7.4109    8.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3960   -5.6836    9.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1906   -6.7055    9.9859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4511   -6.9540    7.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6346   -5.9531    8.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0823   -4.0585    8.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9263   -4.9997    6.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9274   -4.3889    6.7383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8284   -5.3240    5.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3028   -3.3759    5.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4874   -2.3988    6.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2457   -0.9010    4.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1842   -1.7479    2.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6326    1.1014    3.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7899    0.6977    2.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5197    0.8561    5.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7993    0.4493    7.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2417   -1.4952    8.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9498   -1.1329    5.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6647   -0.7492    3.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7928    1.8749    1.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8312    3.2036   -0.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1409    1.3178   -0.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5590    2.3633   -3.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0270    3.3256   -2.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2678    0.7873   -3.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6505    4.3582   -0.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1898    3.4724    0.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9995    4.7693   -0.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8152    3.9219   -2.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7220    2.7581    0.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7312    3.0361   -0.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8504    0.1606    1.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7834    1.2569    0.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9136   -1.1658   -1.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5144   -1.6217   -0.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2411    2.2272   -1.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8302    3.1454   -0.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4660    1.7046    0.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8037    2.0305   -1.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3771    2.5947   -2.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7846   -0.1330   -2.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4529    0.8973   -3.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1332   -1.3091   -3.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5557   -1.7228   -5.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2808    1.1020   -7.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0958    2.6602   -5.9816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7527    2.1724   -4.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5897    3.9818   -6.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1066    0.3358   -7.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1887    1.1721   -5.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6446   -1.7302   -6.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1095   -1.3101   -5.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9409    0.2810   -1.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4010   -1.4099   -1.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2938   -0.7325   -0.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
  9 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  3
 32 33  1  0
 32 34  1  0
 21 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 43 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 39 50  1  0
 50 51  1  0
 17 11  1  0
 51 20  1  0
 51 36  1  0
 48 41  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
  2 55  1  0
  2 56  1  0
  3 57  1  0
  3 58  1  0
  4 59  1  0
  4 60  1  0
  5 61  1  0
  5 62  1  0
  8 63  1  0
  9 64  1  6
 10 65  1  0
 10 66  1  0
 12 67  1  0
 13 68  1  0
 15 69  1  0
 16 70  1  0
 17 71  1  0
 21 72  1  1
 24 73  1  0
 25 74  1  6
 26 75  1  0
 26 76  1  0
 27 77  1  0
 28 78  1  0
 28 79  1  0
 29 80  1  0
 29 81  1  0
 30 82  1  0
 30 83  1  0
 33 84  1  0
 33 85  1  0
 34 86  1  0
 34 87  1  0
 35 88  1  0
 35 89  1  0
 36 90  1  1
 37 91  1  0
 37 92  1  0
 38 93  1  0
 38 94  1  0
 39 95  1  6
 41 96  1  1
 43 97  1  6
 44 98  1  0
 44 99  1  0
 45100  1  0
 46101  1  6
 47102  1  0
 48103  1  6
 49104  1  0
 50105  1  0
 50106  1  0
 51107  1  1
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S,3AS,7as)-N-(5-carbamimidamido-1-hydroxypentan-2-yl)-6-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-1-[(2S)-2-[(1-hydroxyhexylidene)amino]-3-(4-hydroxyphenyl)propanoyl]-octahydro-1H-indole-2-carboximidate	Generator

Chemical Formula

C₃₅H₅₆N₆O₁₀

Average Mass

720.8650 Da

Monoisotopic Mass

720.40579 Da

IUPAC Name

(2S,3aS,6S,7aS)-N-[(2S)-5-[(diaminomethylidene)amino]-1-hydroxypentan-2-yl]-6-{[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-1-[(2S)-2-hexanamido-3-(4-hydroxyphenyl)propanoyl]-octahydro-1H-indole-2-carboxamide

Traditional Name

CAS Registry Number

Not Available

SMILES

CCCCCC(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N1[C@H]2CC(CC[C@H]2C[C@H]1C(=O)NC(CO)CCCN=C(N)N)OC1OC(CO)C(O)C1O

InChI Identifier

InChI=1S/C35H56N6O10/c1-2-3-4-7-29(45)40-25(15-20-8-11-23(44)12-9-20)33(49)41-26-17-24(50-34-31(47)30(46)28(19-43)51-34)13-10-21(26)16-27(41)32(48)39-22(18-42)6-5-14-38-35(36)37/h8-9,11-12,21-22,24-28,30-31,34,42-44,46-47H,2-7,10,13-19H2,1H3,(H,39,48)(H,40,45)(H4,36,37,38)/t21-,22?,24?,25-,26-,27-,28?,30?,31?,34?/m0/s1

InChI Key

NCDCOQKFTYCKNK-STPCJELOSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Nodularia spumigena AV1	NPAtlas	24040002

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	0.09	ALOGPS
logP	-1.3	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	9.5	ChemAxon
pKa (Strongest Basic)	11.22	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	262.52 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	184.81 m³·mol⁻¹	ChemAxon
Polarizability	77.34 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA027417

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

146683744

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Fewer DP, Jokela J, Paukku E, Osterholm J, Wahlsten M, Permi P, Aitio O, Rouhiainen L, Gomez-Saez GV, Sivonen K: New structural variants of aeruginosin produced by the toxic bloom forming cyanobacterium Nodularia spumigena. PLoS One. 2013 Sep 6;8(9):e73618. doi: 10.1371/journal.pone.0073618. eCollection 2013. [PubMed:24040002 ]
Mitchell PM: The cost-effectiveness of what in health and care?. 2021 Feb. [PubMed:34383398 ]
Authors unspecified: Ozanimod. 2012. [PubMed:34383397 ]
Authors unspecified: Ponesimod. 2012. [PubMed:34383396 ]
Lee J, Cho Y, Choi KH, Hwang I, Oh YL: Metastatic leiomyosarcoma of the thyroid gland: cytologic findings and differential diagnosis. J Pathol Transl Med. 2021 Aug 13. pii: jptm.2021.06.23. doi: 10.4132/jptm.2021.06.23. [PubMed:34384147 ]

Showing NP-Card for Aeruginosin NOL5 (NP0012121)

MOL for NP0012121 (Aeruginosin NOL5)

3D MOL for NP0012121 (Aeruginosin NOL5)

3D SDF for NP0012121 (Aeruginosin NOL5)

3D-SDF for NP0012121 (Aeruginosin NOL5)

PDB for NP0012121 (Aeruginosin NOL5)

3D PDB for NP0012121 (Aeruginosin NOL5)

SMILES for NP0012121 (Aeruginosin NOL5)

INCHI for NP0012121 (Aeruginosin NOL5)

Structure for NP0012121 (Aeruginosin NOL5)

3D Structure for NP0012121 (Aeruginosin NOL5)